1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone

C17H21F3N2O2 — CID 3123726

IUPAC1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone
SMILESCCCCC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O2/c1-3-4-5-14-11-16(24,17(18,19)20)22(21-14)15(23)10-13-8-6-12(2)7-9-13/h6-9,24H,3-5,10-11H2,1-2H3
InChIKeyFQJJBMORPKMFAH-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.57
Rot. Bonds5

About 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone

1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 3123726) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID3123726
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone
SMILESCCCCC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O2/c1-3-4-5-14-11-16(24,17(18,19)20)22(21-14)15(23)10-13-8-6-12(2)7-9-13/h6-9,24H,3-5,10-11H2,1-2H3
InChIKeyFQJJBMORPKMFAH-UHFFFAOYSA-N
XLogP3.57
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone (CID 3123726) is 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone is CCCCC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is FQJJBMORPKMFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-3-4-5-14-11-16(24,17(18,19)20)22(21-14)15(23)10-13-8-6-12(2)7-9-13/h6-9,24H,3-5,10-11H2,1-2H3.
What are the key properties of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone?
1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 342.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 3123726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).